ChemSpider 2D Image | 3-{[(Z)-Cyano(phenylhydrazono)methyl]sulfonyl}-5-methyl-1,2-thiazole-4-carbonitrile | C13H9N5O2S2

3-{[(Z)-Cyano(phenylhydrazono)methyl]sulfonyl}-5-methyl-1,2-thiazole-4-carbonitrile

  • Molecular FormulaC13H9N5O2S2
  • Average mass331.373 Da
  • Monoisotopic mass331.019775 Da
  • ChemSpider ID4791517

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-{[(Z)-Cyan(phenylhydrazono)methyl]sulfonyl}-5-methyl-1,2-thiazol-4-carbonitril [German] [ACD/IUPAC Name]
3-{[(Z)-Cyano(phenylhydrazono)methyl]sulfonyl}-5-methyl-1,2-thiazole-4-carbonitrile [ACD/IUPAC Name]
3-{[(Z)-Cyano(phénylhydrazono)méthyl]sulfonyl}-5-méthyl-1,2-thiazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Isothiazolecarbonitrile, 3-[[(Z)-cyano(2-phenylhydrazinylidene)methyl]sulfonyl]-5-methyl- [ACD/Index Name]
(1Z)-N-Anilino-1-[(4-cyano-5-methyl-1,2-thiazol-3-yl)sulfonyl]methanimidoyl cyanide
(Z)-1-[(4-cyano-5-methyl-1,2-thiazol-3-yl)sulfonyl]-N-phenylmethanecarbohydrazonoyl cyanide
3-((CYANO-2-PHENYLCARBOHYDRAZONOYL)SULFONYL)-5-METHYL-4-ISOTHIAZOLECARBONITRILE
3-[(cyano-2-phenylcarbohydrazonoyl)sulfonyl]-5-methyl-4-isothiazolecarbonitrile
337928-19-5 [RN]
MFCD00139214 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03027908 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 478.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.1±31.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 87.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.53
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.03
    Polar Surface Area: 156 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 226.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-011  (Modified Grain method)
    Subcooled liquid VP: 5.5E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  628.6
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2935.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.712E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -12.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3865
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2493  (months      )
   Biowin4 (Primary Survey Model) :   3.1756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0478
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2053
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.33E-007 Pa (5.5E-009 mm Hg)
  Log Koa (Koawin est  ): 13.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09 
       Octanol/air (Koa) model:  2.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1940 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5170
      Log Koc:  3.713 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.329E+010  hours   (2.22E+009 days)
    Half-Life from Model Lake : 5.813E+011  hours   (2.422E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.12e-005       5.81         1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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